Crystallography Open Database

Information card for entry 7051687

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Structure parameters

Formula	C9 H16 O2
Calculated formula	C9 H16 O2
Title of publication	Crystallisation of C2-symmetric endo,endo-bicyclo[3.3.1]nonane-2-6-diols: supramolecular synthons and concomitant degrees of enantiomer separation
Authors of publication	Nguyen, Vi T.; Chan, Isa Y. H.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	8
Pages of publication	1736
a	9.891 ± 0.001 Å
b	9.891 ± 0.001 Å
c	17.167 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1679.5 ± 0.5 Å³
Cell temperature	294 K
Number of distinct elements	3
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.41
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7051687.cif
180070	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/16.	7051687.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051687.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051687.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051687.cif